Results 41 to 50 of about 10,682 (198)
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source
Advanced Science, EarlyView.An exogenous reagent‐free dual‐substrate strategy harnesses phenol as an intrinsic electron donor to drive synchronous phenol degradation and Cr(VI) reduction over modified carbon nitride. π–π stacking and hydrogen bonding direct electron transfer to the catalyst, enriching photogenerated electrons and accelerating Cr(VI) reduction 6.4‐fold. This waste‐
Xiaoman Zhang +9 more
wiley +1 more source
, 1993 three dimensional molecular modeling of the α1a-adrenoceptor.
M. C. Menziani +7 more
core +1 more source
Abstracts of QSAR‐related Publications: 3D QSAR [PDF]
QSAR & Combinatorial Science, 2006 +8 more sources
2D- and 3D-QSAR Study of Acyl Homoserine Lactone Derivatives as Potent Inhibitors of Quorum Sensor, SdiA in Salmonella typhimurium [PDF]
International Journal Bioautomation, 2016 A series of Acyl homoserine lactone derivatives against quorum sensing (QS) enhanced transcriptional regulator SdiA of S. typhimurium were used to establish the physicochemical and structural requirements for the inhibition of QS using 2D- and 3D-QSAR ...
Gnanendra Shanmugam +2 more
doaj
Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction
Advanced Science, EarlyView.We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen +3 more
wiley +1 more source
3D-QSAR CoMFA Study on Aminothiazole Derivatives as Cyclin-Dependent Kinase 2 Inhibitors
, 2007 Cyclin Dependent Kinases (CDKs) have come out as attractive targets in drug discovery programs over the years with lots of therapeutic potentials for inhibitors of these enzymes.
Dessalew, Nigus +2 more
core +1 more source
Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists. [PDF]
PLoS ONE, 2017 The flexible hydrophobic ligand binding pocket (LBP) of estrogen receptor α (ERα) allows the binding of a wide variety of endocrine disruptors. Upon ligand binding, the LBP reshapes around the contours of the ligand and stabilizes the complex by ...
Sehan Lee, Mace G Barron
doaj +1 more source
Advanced Intelligent Discovery, EarlyView.This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod +10 more
wiley +1 more source
, 2023 Developing highly potent covalent inhibitors of Fibroblast growth factor receptors 1 (FGFR1) has always been a challenging task. In the current study, various computational techniques, such as 3D-QSAR, covalent docking, fingerprinting analysis, MD ...
Abira Abid (15781875) +13 more
core +1 more source